Supercomputing Pipelines Search for Therapeutics Against COVID-19 [electronic resource]

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Tác giả:

Ngôn ngữ: eng

Ký hiệu phân loại: 616.028 Intensive care

Thông tin xuất bản: Oak Ridge, Tenn. : Oak Ridge, Tenn. : Oak Ridge National Laboratory ; Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 2020

Mô tả vật lý: Size: p. 7-16 : , digital, PDF file.

Bộ sưu tập: Metadata

ID: 261743

The urgent search for drugs to combat SARS-CoV-2 has included the use of supercomputers. The use of general-purpose graphical processing units (GPUs), massive parallelism, and new software for high-performance computing (HPC) has allowed researchers to search the vast chemical space of potential drugs faster than ever before. We developed a new drug discovery pipeline using the Summit supercomputer at Oak Ridge National Laboratory to help pioneer this effort, with new platforms that incorporate GPU-accelerated simulation and allow for the virtual screening of billions of potential drug compounds in days compared to weeks or months for their ability to inhibit SARS-COV-2 proteins. Here, this effort will accelerate the process of developing drugs to combat the current COVID-19 pandemic and other diseases.
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